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ASINEX-ZINC02871895

 MMsINC code: MMs00279923
Type: Neutral
Formula: C13H22N2OS
SMILES:   s1c(ccc1C)CNCCCN1CCOCC1
InChI:   InChI=1/C13H22N2OS/c1-12-3-4-13(17-12)11-14-5-2-6-15-7-9-16-10-8-15/h3-4,14H,2,5-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.63658  SlogP: 2.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403415  Sterimol/B1: 2.9277  Sterimol/B2: 3.2737  Sterimol/B3: 3.49305
  Sterimol/B4: 5.35823  Sterimol/L: 17.756 
 
 Surface and Volume Properties
  Accessible surface: 528.901  Positive charged surface: 401.577  Negative charged surface: 127.324  Volume: 263.25
  Hydrophobic surface: 490.923  Hydrophilic surface: 37.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00279924
ASINEX-ZINC02871895